Orbital Selective Fermi Surface Shifts and Mechanism of High<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>T</mml:mi><mml:mi>c</mml:mi></mml:msub></mml:math>Superconductivity in Correlated<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>A</mml:mi><mml:mi>FeAs</mml:mi></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>A</mml:mi><mml:mo>=</mml:mo><mml:mi>Li</mml:mi></mml:math>, Na)

Lee, Geunsik; Ji, Hyo Seok; Kim, Yeongkwan; Kim, Changyoung; Haule, Kristjan; Kotliar, Gabriel; Lee, Bumsung; Khim, Seunghyun; Kim, Kee Hoon; Kim, Kwang S.; Kim, Ki-Seok; Shim, Ji Hoon

doi:10.1103/physrevlett.109.177001

Cited by 74 publications

(78 citation statements)

References 39 publications

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“…However, the present ARPES result is consistent with the previous ARPES result of Co-Ba122 [24] and the theoretical prediction of LDA+DMFT [25], which indicate the energy inversion of the xy and yz/xz bands due to orbitaldependent correlation effect. This trend is also consistent with an ARPES result of LiFeAs [26]. That is, the xy band in most strongly affected by electron correlation and is shifted upward relative to the other bands.…”

Section: Resultssupporting

confidence: 90%

Orbital character and electron correlation effects on two- and three-dimensional Fermi surfaces in KFe2As2 revealed by angle-resolved photoemission spectroscopy

et al. 2014

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We have investigated orbital character and electron correlation effects on Fermi surfaces in the hole-overdoped iron pnictide superconductor KFe 2 As 2 , which shows a low T c of ∼4 K, by angle-resolved photoemission spectroscopy. From the polarization-dependence of the ARPES spectra, we have determined the orbital character of each Fermi surface. Electron mass renormalization of each band is quantitatively consistent with de Haas-van Alphen results. The outer β and middle ζ Fermi surfaces show large renormalization factor of m * /m b ∼6-7, while the inner α Fermi surface has a smaller factor m * /m b ∼2. Middle hole Fermi surface ζ has strong three-dimensionality compared to other Fermi surfaces, indicating the d 3z2−r2 orbital character, which may be related to the "octet-line nodes" recently observed by laser ARPES. The observed orbital-dependent mass renormalization would give constraints on the pairing mechanism with line nodes of this system.

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Section: Resultssupporting

confidence: 90%

Orbital character and electron correlation effects on two- and three-dimensional Fermi surfaces in KFe2As2 revealed by angle-resolved photoemission spectroscopy

et al. 2014

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“…Hubbard model interaction parameters were taken to be U =3.5 eV and J=0.85 eV as typical values for pnictides in general and close NaFeAs relative -LiFeAs in particular [32,33,34]. Fig.…”

Section: Electronic Structurementioning

confidence: 99%

Electronic structure of NaFeAs superconductor: LDA+DMFT calculations compared to the ARPES experiment

2015

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We present the results of extended theoretical LDA+DMFT calculations for a new iron-pnictide high temperature superconductor NaFeAs compared with the recent high quality angle-resolved photoemission (ARPES) experiments on this system [1]. The universal manifestation of correlation effects in iron-pnictides is narrowing of conducting bands near the Fermi level. Our calculations demonstrate that for NaFeAs the effective mass is renormalized on average by a factor of the order of 3, in good agreement with ARPES data. This is essentially due to correlation effects on Fe-3d orbitals only and no additional interactions with with any kind of Boson modes, as suggested in [1], are necessary to describe the experiment. Also we show that ARPES data taken at about 160 eV beam energy most probably corresponds to kz = π Brillouin zone boundary, while ARPES data measured at about 80 eV beam energy rather represents kz = 0. Contributions of different Fe-3d orbitals into spectral function map are also discussed.

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“…To become material specific, DMFT was soon developed into an electronic structure tool (LDA+DMFT) [7, 8], which achieved great success in numerous correlated materials (for a review see [9]). The LDA+DMFT method has mainly been used for the calculation of spectroscopic quantities, and only a few dozens of studies managed to compute energetics of correlated solids, and only a handful of them used exact solvers and charge self-consistency [18,19,24,25,28,29]. This is not only because of the very high computational cost, but also because previous implementations of LDA+DMFT were not stationary, and hence it was hard to achieve precision of free energies needed for structure optimization and study of phase transitions in solids.…”

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Free Energy from Stationary Implementation of theDFT+DMFTFunctional

2015

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The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order error in the density leads to a much smaller, second order error in the free energy. The method is applied to several well known correlated materials; metallic SrVO3, Mott insulating FeO, and elemental Cerium, to show that it predicts the lattice constants with very high accuracy. In Cerium, we show that our method predicts the iso-structural transition between the α and γ phases, and resolve the long standing controversy in the driving mechanism of this transiton. PACS numbers: 71.27.+a,71.30.+h Prediction of the crystal structures of solids by large scale quantum mechanical simulations is one of the fundamental problems of condensed matter physics, and occupies a central place in materials design. The workhorse of the field is the Density Functional Theory (DFT) [1] at the level of Local Density Approximation (LDA) or Generalized Gradient Approximations (GGAs), which predict lattice constants of weakly correlated materials typically within ∼1% relative error [2].These errors of DFT in LDA/GGA implementations are an order of magnitude larger in the so called correlated materials: For example, the lattice constant of δ-Pu is underestimated by 11% [3] or non-magnetic FeO by 7% [4]. While GGAs and hybrid functionals can sometimes improve upon conventional LDA, these functionals many times degrade the agreement between predicted and experimentally determined bulk moduli and lattice constants, in particular in materials containing heavy elements. [2] To account for the correlation effects, more sophisticated many body methods have been developed. Among them, one of the most successful algorithms is the dynamical mean-field theory (DMFT) [5]. It replaces the problem of describing correlation effects in a periodic lattice by a strongly interacting impurity coupled to a self-consistent bath [6]. To become material specific, DMFT was soon developed into an electronic structure tool (LDA+DMFT) [7, 8], which achieved great success in numerous correlated materials (for a review see [9]). The LDA+DMFT method has mainly been used for the calculation of spectroscopic quantities, and only a few dozens of studies managed to compute energetics of correlated solids, and only a handful of them used exact solvers and charge self-consistency [18,19,24,25,28,29]. This is not only because of the very high computational cost, but also because previous implementations of LDA+DMFT were not stationary, and hence it was hard to achieve precision of free energies needed for structure optimization and study of phase transitions in solids.Here we implemented the LDA+DMFT functional, which delivers stationary free energies at finite temperatures. This stationarity is crucial for practical implementation and precision of computed energies, since the first order error in the density ρ (or the Green's fu...

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Orbital Selective Fermi Surface Shifts and Mechanism of HighTcSuperconductivity in CorrelatedAFeAs(A=Li, Na)

Cited by 74 publications

References 39 publications

Orbital character and electron correlation effects on two- and three-dimensional Fermi surfaces in KFe2As2 revealed by angle-resolved photoemission spectroscopy

Orbital character and electron correlation effects on two- and three-dimensional Fermi surfaces in KFe2As2 revealed by angle-resolved photoemission spectroscopy

Electronic structure of NaFeAs superconductor: LDA+DMFT calculations compared to the ARPES experiment

Free Energy from Stationary Implementation of theDFT+DMFTFunctional

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